Abieta-8,11,13-trien-15-ol
| Internal ID | 50bd09e7-531b-4584-bbba-7e8cc06218d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3=C2C=CC(=C3)C(C)(C)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C |
| InChI | InChI=1S/C20H30O/c1-18(2)11-6-12-20(5)16-9-8-15(19(3,4)21)13-14(16)7-10-17(18)20/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1 |
| InChI Key | KNTUAMCNFGTJCE-FXAWDEMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9121 | 91.21% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4395 | 43.95% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | - | 0.8720 | 87.20% |
| P-glycoprotein substrate | - | 0.8125 | 81.25% |
| CYP3A4 substrate | + | 0.5992 | 59.92% |
| CYP2C9 substrate | + | 0.6532 | 65.32% |
| CYP2D6 substrate | + | 0.3555 | 35.55% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.7973 | 79.73% |
| CYP2C19 inhibition | - | 0.6441 | 64.41% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | + | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.8159 | 81.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6811 | 68.11% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9203 | 92.03% |
| Eye irritation | - | 0.8024 | 80.24% |
| Skin irritation | - | 0.6206 | 62.06% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3898 | 38.98% |
| Micronuclear | - | 0.9941 | 99.41% |
| Hepatotoxicity | - | 0.6836 | 68.36% |
| skin sensitisation | - | 0.5728 | 57.28% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8401 | 84.01% |
| Acute Oral Toxicity (c) | III | 0.7319 | 73.19% |
| Estrogen receptor binding | + | 0.5954 | 59.54% |
| Androgen receptor binding | + | 0.6132 | 61.32% |
| Thyroid receptor binding | + | 0.7933 | 79.33% |
| Glucocorticoid receptor binding | + | 0.5996 | 59.96% |
| Aromatase binding | + | 0.6917 | 69.17% |
| PPAR gamma | + | 0.7290 | 72.90% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.28% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.42% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.63% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.93% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.36% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.10% | 91.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.22% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.91% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.63% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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